1-tert-butyl-3-(5-cyano-1,3-thiazol-2-yl)urea

C9H12N4OS — CID 90603690

IUPAC1-tert-butyl-3-(5-cyano-1,3-thiazol-2-yl)urea
SMILESCC(C)(C)NC(=O)Nc1ncc(C#N)s1
InChIInChI=1S/C9H12N4OS/c1-9(2,3)13-7(14)12-8-11-5-6(4-10)15-8/h5H,1-3H3,(H2,11,12,13,14)
InChIKeyBBHLVIWMQBMVDG-UHFFFAOYSA-N
MW224.29 g/mol
LogP1.93
Rot. Bonds1

About 1-tert-butyl-3-(5-cyano-1,3-thiazol-2-yl)urea

1-tert-butyl-3-(5-cyano-1,3-thiazol-2-yl)urea (PubChem CID 90603690) has the molecular formula C9H12N4OS and a molecular weight of 224.29 g/mol. Its IUPAC name is 1-tert-butyl-3-(5-cyano-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-tert-butyl-3-(5-cyano-1,3-thiazol-2-yl)urea
PubChem CID90603690
Molecular FormulaC9H12N4OS
Molecular Weight224.29 g/mol
Exact Mass224.07
IUPAC Name1-tert-butyl-3-(5-cyano-1,3-thiazol-2-yl)urea
SMILESCC(C)(C)NC(=O)Nc1ncc(C#N)s1
InChIInChI=1S/C9H12N4OS/c1-9(2,3)13-7(14)12-8-11-5-6(4-10)15-8/h5H,1-3H3,(H2,11,12,13,14)
InChIKeyBBHLVIWMQBMVDG-UHFFFAOYSA-N
XLogP1.93
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(5-cyano-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-tert-butyl-3-(5-cyano-1,3-thiazol-2-yl)urea (CID 90603690) is 1-tert-butyl-3-(5-cyano-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-tert-butyl-3-(5-cyano-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-tert-butyl-3-(5-cyano-1,3-thiazol-2-yl)urea is CC(C)(C)NC(=O)Nc1ncc(C#N)s1.
What is the InChIKey of 1-tert-butyl-3-(5-cyano-1,3-thiazol-2-yl)urea?
The InChIKey is BBHLVIWMQBMVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4OS/c1-9(2,3)13-7(14)12-8-11-5-6(4-10)15-8/h5H,1-3H3,(H2,11,12,13,14).
What are the key properties of 1-tert-butyl-3-(5-cyano-1,3-thiazol-2-yl)urea?
1-tert-butyl-3-(5-cyano-1,3-thiazol-2-yl)urea has a molecular weight of 224.29 g/mol, XLogP of 1.93, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(5-cyano-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 90603690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).